/usr/share/psi/samples/fd-gradient/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 | #! SCF STO-3G finite-difference tests
memory 250 mb
molecule h2o {
symmetry c1
O
H 1 1.0
H 1 1.0 2 104.5
}
set globals { basis sto-3g }
set findif { print 2 }
# In C1, test gradients by 3-point formula ; default is disp_size = .005
gradient('scf')
anal_grad = psi4.wavefunction().gradient()
set findif { points 3 }
gradient('scf', dertype=0)
fd_grad = psi4.wavefunction().gradient()
# Test gradient by 5-point formula
set findif { points 5 }
gradient('scf', dertype=0)
fd_grad = psi4.wavefunction().gradient()
clean()
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
}
set globals { basis sto-3g }
# In C2v, test gradient by 3-point formula ; default is disp_size = .005
set findif { points 3 }
gradient('scf', dertype=0)
fd_grad = psi4.wavefunction().gradient()
# Test gradient by 5-point formula
set findif { points 5 }
gradient('scf', dertype=0)
fd_grad = psi4.wavefunction().gradient()
|